NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
524326 |
4a1m   |
17953 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4a1m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.123
_Stereo_assign_list.Total_e_high_states 0.123
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 22 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 TRP QB 31 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 24 GLN QB 111 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.045 0 0
1 25 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.066 0 0
1 26 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 26 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 SER QB 110 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.160 0 0
1 30 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 37 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
1 41 CYS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 42 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QG 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.172 0 0
1 45 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 55 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 VAL QG 12 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.115 0 0
1 57 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QD 4 no 95.0 0.0 0.000 0.002 0.002 12 0 no 0.059 0 0
1 61 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 64 MET QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 66 LYS QG 97 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.403 0 0
1 67 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0
1 68 MET QG 96 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.263 0 0
1 70 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 VAL QG 11 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.173 0 0
1 75 ASN QB 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0
1 75 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 76 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 VAL QG 8 no 100.0 0.0 0.000 0.012 0.012 10 4 no 0.184 0 0
1 81 MET QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 89 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 VAL QG 7 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.058 0 0
1 93 PRO QD 6 no 100.0 0.0 0.000 0.015 0.015 10 0 no 0.233 0 0
1 93 PRO QG 94 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.056 0 0
1 94 ASN QB 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 94 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 95 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 96 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LEU QB 23 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.222 0 0
1 99 LEU QD 22 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
1 102 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 102 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 102 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.022 0 0
1 104 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 105 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 TRP QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 107 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 114 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 118 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 118 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 ASP QB 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 125 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.046 0 0
1 126 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 GLU QB 20 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.060 0 0
1 129 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 132 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 139 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 143 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 149 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 150 VAL QG 19 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.265 0 0
1 152 HIS QB 39 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.128 0 0
1 156 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.035 0 0
1 157 ARG QB 38 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.050 0 0
1 160 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 160 LEU QD 1 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.067 0 0
1 164 PRO QD 18 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0
1 167 TYR QB 37 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.183 0 0
1 168 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 168 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 170 ASP QB 69 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.143 0 0
1 171 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 172 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 173 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 176 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 183 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 183 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 184 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 186 ARG QB 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.118 0 0
1 188 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 188 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 190 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.073 0 0
1 191 TRP QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 192 LEU QD 15 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
1 193 VAL QG 14 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.177 0 0
1 194 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
stop_
save_
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